N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 443664
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2nonc2C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C19H24N4O4/c1-14-19(22-27-21-14)26-12-10-20-18(25)16-7-8-17(24)23(13-16)11-9-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,20,25)
• InChIKey: PBOMZLHJGJQXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.940995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85587764
• LogD (pH = 7.4): 0.85587776
• Log P: 0.85587776
• 摩尔折射率: 99.7558 cm^3
• 极化性: 37.64692 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.4
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8